tert-butyl (3aR,6aR)-2-(5-propan-2-yloxypyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

C18H28N4O3 — CID 169123422

IUPACtert-butyl (3aR,6aR)-2-(5-propan-2-yloxypyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESCC(C)Oc1cnc(N2C[C@@H]3CN(C(=O)OC(C)(C)C)C[C@H]3C2)nc1
InChIInChI=1S/C18H28N4O3/c1-12(2)24-15-6-19-16(20-7-15)21-8-13-10-22(11-14(13)9-21)17(23)25-18(3,4)5/h6-7,12-14H,8-11H2,1-5H3/t13-,14-/m1/s1
InChIKeyIIMMVWQKSSDRNO-ZIAGYGMSSA-N
MW348.45 g/mol
LogP2.57
Rot. Bonds3

About tert-butyl (3aR,6aR)-2-(5-propan-2-yloxypyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

tert-butyl (3aR,6aR)-2-(5-propan-2-yloxypyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (PubChem CID 169123422) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is tert-butyl (3aR,6aR)-2-(5-propan-2-yloxypyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,6aR)-2-(5-propan-2-yloxypyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
PubChem CID169123422
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC Nametert-butyl (3aR,6aR)-2-(5-propan-2-yloxypyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESCC(C)Oc1cnc(N2C[C@@H]3CN(C(=O)OC(C)(C)C)C[C@H]3C2)nc1
InChIInChI=1S/C18H28N4O3/c1-12(2)24-15-6-19-16(20-7-15)21-8-13-10-22(11-14(13)9-21)17(23)25-18(3,4)5/h6-7,12-14H,8-11H2,1-5H3/t13-,14-/m1/s1
InChIKeyIIMMVWQKSSDRNO-ZIAGYGMSSA-N
XLogP2.57
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (3aR,6aR)-2-(5-propan-2-yloxypyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate with MolForge

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Related Compounds

tert-butyl (3aS,6aR)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 124585586
tert-butyl 2-(5-formylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;methoxyethane
CID 143330902
tert-butyl 2-(6-fluoroquinazolin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 162718984
tert-butyl (3aS,6aR)-2-[6-[(3-propan-2-yloxyphenyl)carbamoyl]pyrazin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 67265482
tert-butyl 2-pyridin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 74946314
tert-butyl (3aS,6aR)-2-(6-chloro-5-methyl-3-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 87137572
tert-butyl 5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 112547151
tert-butyl 3-[1-(4-propan-2-yloxyphenyl)ethylamino]azetidine-1-carboxylate
CID 113231793
tert-butyl 4-(5-cyclopropylpyrimidin-2-yl)-3,5-dimethylpiperazine-1-carboxylate
CID 172678363
tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;ethane
CID 164877477
tert-butyl 3-(3-aminocyclobutyl)azetidine-1-carboxylate
CID 155890892
tert-butyl 2-(2-methoxypyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 155277239

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,6aR)-2-(5-propan-2-yloxypyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The IUPAC name of tert-butyl (3aR,6aR)-2-(5-propan-2-yloxypyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (CID 169123422) is tert-butyl (3aR,6aR)-2-(5-propan-2-yloxypyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.
What is the SMILES notation for tert-butyl (3aR,6aR)-2-(5-propan-2-yloxypyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The canonical SMILES for tert-butyl (3aR,6aR)-2-(5-propan-2-yloxypyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is CC(C)Oc1cnc(N2C[C@@H]3CN(C(=O)OC(C)(C)C)C[C@H]3C2)nc1.
What is the InChIKey of tert-butyl (3aR,6aR)-2-(5-propan-2-yloxypyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The InChIKey is IIMMVWQKSSDRNO-ZIAGYGMSSA-N. The full InChI is InChI=1S/C18H28N4O3/c1-12(2)24-15-6-19-16(20-7-15)21-8-13-10-22(11-14(13)9-21)17(23)25-18(3,4)5/h6-7,12-14H,8-11H2,1-5H3/t13-,14-/m1/s1.
What are the key properties of tert-butyl (3aR,6aR)-2-(5-propan-2-yloxypyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
tert-butyl (3aR,6aR)-2-(5-propan-2-yloxypyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate has a molecular weight of 348.45 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,6aR)-2-(5-propan-2-yloxypyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is sourced from PubChem (CID 169123422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).